CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106929_p0 (7354)

Formula C₁₀H₁₇F₃N₂

MW 222.26

InChIKey PZGNHZIXEYPIPG-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 3.0106

PSA 38.38

MR 57.9794

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.75453

PM7_Total_Energy_ev -3228.17846

PM7_Electronic_Energy_ev -18221.68974

PM7_Dipole_Debye 3.69042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev 1.09

PM7_COSMO_Area_square_ang 249.89

PM7_COSMO_Volue_cubic_ang 264.85

PM7_Electron_Affinity_ev -1.09

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 10.326

PM7_Global_Hardness_ev 5.163

PM7_Global_Softness_ev 0.1936858415649816

PM7_Chemical_Potential_ev -4.073

PM7_Electronigativity_ev 4.073

PM7_Back_Donation_Energy_ev -1.29075

PM7_Electrophilicity_ev 1.6065590741816773

OPENEYE_Name (2~{R},3~{R})-2-pentyl-3-(trifluoromethyl)-3,4-dihydro-2~{H}-pyrrol-5-amine

SMILES C1(=NC(C(C1)C(F)(F)F)CCCCC)N

Canonical_SMILES CCCCC[C@H]1N=C(C[C@H]1C(F)(F)F)N

InChI 1/C10H17F3N2/c1-2-3-4-5-8-7(10(11,12)13)6-9(14)15-8/h7-8H,2-6H2,1H3,(H2,14,15)/f/h14H2

InChI_3D 1S/C10H17F3N2/c1-2-3-4-5-8-7(10(11,12)13)6-9(14)15-8/h7-8H,2-6H2,1H3,(H2,14,15)/t7-,8-/m1/s1

AuxInfo 1/1/N:5,7,9,8,6,2,3,4,1,10,13,14,15,12,11/E:(11,12,13)/F:m/E:m/rA:32cCCCCCCCCCCNNFFFHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s6;s7s8;s3;d1s4;s1;s10;s10;s10;s2;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;4.1936,5.9284,0;2.1899,2.4664,0;3.6927,5.0629,0;2.6908,3.3319,0;3.1918,4.1974,0;.8172,-1.7403,0;.5008,1.5426,0;-1.2577,1.2604,0;1.8116,-1.8456,0;-.1773,-1.6349,0;.7118,-2.7347,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;1.7697,.7476,0;4.6263,5.6779,0;3.7609,6.1788,0;4.4441,6.3611,0;1.7572,2.7169,0;2.6227,2.216,0;3.2599,5.3134,0;4.1254,4.8124,0;2.2581,3.5824,0;3.1236,3.0814,0;2.759,4.4479,0;3.6245,3.9469,0;-1.6291,.9257,0;-1.3618,1.7495,0;

Duplicates CHEMBL106929_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106929_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106929_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106929_p0.sdf

Formula	C₁₀H₁₇F₃N₂
MW	222.26
InChIKey	PZGNHZIXEYPIPG-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	3.0106
PSA	38.38
MR	57.9794
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.75453
PM7_Total_Energy_ev	-3228.17846
PM7_Electronic_Energy_ev	-18221.68974
PM7_Dipole_Debye	3.69042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	1.09
PM7_COSMO_Area_square_ang	249.89
PM7_COSMO_Volue_cubic_ang	264.85
PM7_Electron_Affinity_ev	-1.09
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	10.326
PM7_Global_Hardness_ev	5.163
PM7_Global_Softness_ev	0.1936858415649816
PM7_Chemical_Potential_ev	-4.073
PM7_Electronigativity_ev	4.073
PM7_Back_Donation_Energy_ev	-1.29075
PM7_Electrophilicity_ev	1.6065590741816773
OPENEYE_Name	(2~{R},3~{R})-2-pentyl-3-(trifluoromethyl)-3,4-dihydro-2~{H}-pyrrol-5-amine
SMILES	C1(=NC(C(C1)C(F)(F)F)CCCCC)N
Canonical_SMILES	CCCCC[C@H]1N=C(C[C@H]1C(F)(F)F)N
InChI	1/C10H17F3N2/c1-2-3-4-5-8-7(10(11,12)13)6-9(14)15-8/h7-8H,2-6H2,1H3,(H2,14,15)/f/h14H2
InChI_3D	1S/C10H17F3N2/c1-2-3-4-5-8-7(10(11,12)13)6-9(14)15-8/h7-8H,2-6H2,1H3,(H2,14,15)/t7-,8-/m1/s1
AuxInfo	1/1/N:5,7,9,8,6,2,3,4,1,10,13,14,15,12,11/E:(11,12,13)/F:m/E:m/rA:32cCCCCCCCCCCNNFFFHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s6;s7s8;s3;d1s4;s1;s10;s10;s10;s2;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;4.1936,5.9284,0;2.1899,2.4664,0;3.6927,5.0629,0;2.6908,3.3319,0;3.1918,4.1974,0;.8172,-1.7403,0;.5008,1.5426,0;-1.2577,1.2604,0;1.8116,-1.8456,0;-.1773,-1.6349,0;.7118,-2.7347,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;1.7697,.7476,0;4.6263,5.6779,0;3.7609,6.1788,0;4.4441,6.3611,0;1.7572,2.7169,0;2.6227,2.216,0;3.2599,5.3134,0;4.1254,4.8124,0;2.2581,3.5824,0;3.1236,3.0814,0;2.759,4.4479,0;3.6245,3.9469,0;-1.6291,.9257,0;-1.3618,1.7495,0;
Duplicates	CHEMBL106929_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106929_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106929_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106929_p0.sdf